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4-(Acetyloxy)Benzaldehyde
CAS: 878-00-2 | C9H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
878-00-2
Molecular Formula:
C9H8O3
Molecular Mass:
164.16 g/mol
Names and Synonyms:
4-(Acetyloxy)Benzaldehyde
Benzaldehyde, 4-(acetyloxy)-
Benzaldehyde, p-hydroxy-, acetate
4-(Acetyloxy)benzaldehyde
p-Acetoxybenzaldehyde
4-Acetoxybenzaldehyde
p-Hydroxybenzaldehyde acetate
4-Formylphenyl acetate
NSC 40537
Acetic acid 4-formylphenyl ester
Identifiers:
SMILES:
CC(=O)Oc1ccc(C=O)cc1
InChI:
InChI=1S/C9H8O3/c1-7(11)12-9-4-2-8(6-10)3-5-9/h2-6H,1H3
Key Properties
Boiling Point
138 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
213 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.16 g/mol | CAS Common Chemistry |
| 164.047344116 g/mol | RDKit | |
| Boiling Point | 138 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C(OC(=O)C)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O3/c1-7(11)12-9-4-2-8(6-10)3-5-9/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SEVSMVUOKAMPDO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 213 °C | CAS Common Chemistry |
| Name | 4-(Acetyloxy)benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 1.4244 | RDKit |
| Molar Refractivity | 43.13850000000002 | RDKit |
